receptor_restraints = ligand_restraints = None
if args.restraints:
log.info("Reading restraints from %s" % args.restraints)
restraints = parse_restraints_file(args.restraints)
# Calculate number of restraints in order to check them
num_rec_active = len(restraints['receptor']['active'])
num_rec_passive = len(restraints['receptor']['passive'])
num_lig_active = len(restraints['ligand']['active'])
num_lig_passive = len(restraints['ligand']['passive'])
# Check if restraints have been defined for the ligand, but not to the receptor
if not num_rec_active and not num_rec_passive and (
num_lig_active or num_lig_passive):
raise LightDockError(
"Restraints defined for ligand, but not receptor. Try switching structures."
)
if not num_rec_active and not num_rec_passive and not num_lig_active and not num_lig_passive:
raise LightDockError(
"Restraints file specified, but not a single restraint found"
)
# Check if restraints correspond with real residues
receptor_restraints = get_restraints(receptor,
restraints['receptor'])
args.receptor_restraints = restraints['receptor']
ligand_restraints = get_restraints(ligand, restraints['ligand'])
args.ligand_restraints = restraints['ligand']
log.info(
def test_raising_lightdock_exception(self):
raise LightDockError("Testing")
receptor_restraints = ligand_restraints = None
if args.restraints:
log.info("Reading restraints from %s" % args.restraints)
restraints = parse_restraints_file(args.restraints)
# Calculate number of restraints in order to check them
num_rec_active = len(restraints['receptor']['active'])
num_rec_passive = len(restraints['receptor']['passive'])
num_rec_blocked = len(restraints['receptor']['blocked'])
num_lig_active = len(restraints['ligand']['active'])
num_lig_passive = len(restraints['ligand']['passive'])
# Complain if not a single restraint has been defined, but restraints are enabled
if not num_rec_active and not num_rec_passive and not num_rec_blocked \
and not num_lig_active and not num_lig_passive:
raise LightDockError("Restraints file specified, but not a single restraint found")
# Check if restraints correspond with real residues
receptor_restraints = get_restraints(receptor, restraints['receptor'])
args.receptor_restraints = restraints['receptor']
ligand_restraints = get_restraints(ligand, restraints['ligand'])
args.ligand_restraints = restraints['ligand']
log.info("Number of receptor restraints is: %d (active), %d (passive)" % (num_rec_active, num_rec_passive))
log.info("Number of ligand restraints is: %d (active), %d (passive)" % (num_lig_active, num_lig_passive))
lig_restraints = None
try:
lig_restraints = ligand_restraints['active'] + ligand_restraints['passive']
except:
pass
